• Korean Journal of Mineralogy and Petrology
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• v.34 no.2
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• pp.121-131
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• 2021

Magnesium (Mg) present in carbonate minerals as impurities has been used as a geochemical proxy to infer the environmental conditions where the minerals precipitated. The reliability of Mg geochemical proxies requires fundamental understanding of Mg incorporation into minerals based on accurate speciation of Mg ²⁺ in the crystal structure, which is determined mainly by application of X-ray absorption spectroscopy (XAS). However, high uncertainties are involved in interpreting the XAS spectra of minerals containing trace amount of Mg ²⁺. Because density function theory (DFT) can predict an XAS spectrum for a crystal structure, DFT calculations can reduce the uncertainties in the interpretation of the XAS spectrum. In this study, we calculated ab initio Mg K-edge absorption spectra of Mg silicates and (hydr)oxides based on DFT and analyzed the correlation between the calculated spectra and Mg structural parameters. Our ab initio Mg K-edge absorption spectra well reproduced the key features of the experimental spectra. The absorption-edge positions of the calculated spectra showed the weak positive correlation with the average Mg-O bond distance or Mg effective coordination number. The current study shows that DFT-based core-level spectroscopy method is a powerful tool in providing standard Mg K-edge spectra of diverse Mg minerals and determining the Mg chemical species within carbonate minerals.

• Bulletin of the Korean Chemical Society
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• v.31 no.12
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• pp.3675-3678
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• 2010

In-situ X-ray absorption spectroscopy (XAS) was used to elucidate the structural variation of $\alpha-MoO_3$ electrode upon discharge/charge reaction in a lithium ion battery. According to the XAS analysis, hexavalent Mo atoms in $\alpha-MoO_3$ framework are reduced as the amount of intercalated lithium ions increases. As lithium de-intercalation proceeds, most of pre-edge peaks are restored again. However, according to the Fourier transforms of the extended X-ray absorption fine structure (EXAFS) spectra, lithium de-intercalation reaction is partially irreversible upon the charge reaction, which is one of the main reasons why the capacity of $\alpha-MoO_3$ electrode decreases upon successive discharge/charge cycles.

• Bulletin of the Korean Chemical Society
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• v.19 no.1
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• pp.5-21
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• 1998

The purpose of this paper is to show that X-ray absorption spectroscopy (XANES and EXAFS) is a powerful technique for characterizing both crystalline and amorphous solids from structural (local order) and electronic point of view. The principle of this technique is briefly described by showing the main factors which must be considered for recording and fitting the experimental results. Some non-trivial examples have been selected for demonstrating that XAS spectroscopy is the only technique for bringing a definitive answer as for example: the determination of the local distortion of the $NiO_6$ octahedra in the $Li_{1-z}Ni_{1+z}O_2$ layered oxides and the evidence of the presence of copper pairs in the NASICON-type phosphate $CuZr_2 (PO_4)_3$. Are also reported some significant examples for which XAS spectroscopy is decisive with other characterization methods as (i) Raman spectroscopy for glasses (ii) Mossbauer spectroscopy for $LiNi_{1+z-t}Fe_To_2$ oxides (iii) magnetic measurements for Ce-based intermetallic compounds.

• Journal of Applied Biological Chemistry
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• v.58 no.1
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• pp.65-74
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• 2015

X-ray absorption fine structure (XAFS) analysis using X-ray absorption spectroscopy is being applied as a state-of-the-art method in a wide range of disciplines. This review article summarizes the overall procedure of XAFS analysis from the preparation of soil samples to the analysis of data in X-ray absorption near edge structure (XANES) region and extended Xray absorption fine structure (EXAFS) region. The previous studies on application of XANES and EXAFS techniques in environmental soil science field are discussed and classified them according to metal(loid)s (As, Cd, Cu, Ni, Pb, and Zn). A significant number of previous studies of XAFS application in the environmental soil science field have focused on the identification of Pb chemical species in soil. Moreover, XANES and EXAFS techniques have been widely used to investigate the contamination source via identification of metal species. Similarly, these techniques were applied to identify the mechanisms of metal stabilization in soil after application of various amendments, phytoremediation, etc.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.378-378
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• 2010

We report the electronic structure of CoFeO-R (R=Hf, La, Nb) thin films studied by x-ray absorption spectroscopy (XAS). These ferrites thin films were prepared by pulsed laser deposition method and characterized by XAS measurements at O K-, Co and Fe L-edges. The O K-edge spectra suggest that there is a strong hybridization between O 2p and 3d electrons of transition metal cations and Fe $L_{3,2}$-edge spectra indicate that Fe-ions exist in $Fe^{2+}$ with tetrahedral site of the spinel structure. Divalent Co ions is also distributed in tetrahedral site with rare earth ions goes to octahedral sites of spinel structure. X-ray magnetic circular dichroism (XMCD) is also used to explain the symmetry and magnetic nature dependence on rare-earth ions.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.171-171
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• 2011

Co and Fe doped multi-wall carbon nano-tubes (MWCNTs) synthesized by microwave plasma enhanced chemical vapor deposition (PECVD) technique are investigated with synchrotron radiations at Pohang Light Source (PAL) and European Synchrotron Radiation Facility (ESRF). Near edge x-ray absorption spectroscopy (NEXAFS) measurement at C K, Co $L_{3,2}$ and Fe $L_{3,2}$-edges, and x-ray magnetic circular dichroism (XMCD) at Co and Fe $L_{3,2}$-edges have been carried at 7B1 XAS KIST and 2A MS beamline, respectively, to understand the electronic structure and responsible magnetic interactions at room temperature. X-ray absorption spectroscopy (XAS) at C K-edge shows significant p-bonding and Co and Fe L-edges proves the presence of $Co^{2+}$ and $Fe^{2+}$ in octahedral symmetry. Co and Fe doped MWCNTs show good XMCD spectra at 300K. The effect on the magnetism is also studied through swift heavy ion (SHI) radiations and magnetism is found enhanced and change in the electronic structure in Co-CNTs is investigated.

• Journal of the Korean Ceramic Society
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• v.49 no.5
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• pp.469-474
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• 2012

The crystallinity and phase ratio of anatase to rutile in $TiO_2$ were estimated by x-ray diffraction (XRD) and x-ray absorption spectroscopy (XAS). Traditionally, the structural characterization of $TiO_2$ powders has been carried out by XRD techniques, which are comparatively easy in use and analysis. However, materials with amorphous phase, nano-sized or nano-structured crystallinities cannot be fully characterized by XRD because XRD analysis has a limit for abnormal contributions of the nano-crystal such as the surface contribution. From the comparison with the experimental and calculated Ti K-edge XAS spectra, we found the possibility of efficient estimation in the crystalinites and the phase ratio of anatase to rutile for nano-sized $TiO_2$ mixture.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.393-393
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• 2011

We investigated the electronic structures of a poly sodium 4-styrensulfonate intercalated graphite oxide (PSSGO) electrode and a precursor graphite oxide (GO) electrode using X-ray absorption spectroscopy (XAS). Both electrodes were obtained from electrochemical cells. We found that in the C K-edge XAS spectra the ${\pi}^*$ state intensity originating from the sp2 hybridization of graphite decreases predominantly in the graphite oxide and PSSGO electrodes. This indicates that the negatively charged electrolyte ion (BF4-) is absorbed onto the electrodes and is transferred to the ${\pi}^*$ state of the both electrodes. The analysis of their F K-edge spectra reveals that more BF4- ions were found in the PSSGO electrode than in the graphite oxide electrode. This indicates that more electrolyte ions are absorbed in the PSSGO than in the graphite oxide electrode. We argue that this is the main reason why PSSGO cells have higher capacitance, higher energy density, and higher power density when compared to the graphite oxide cells. We also found that BF4- is the primary working ion that can be inserted into the interlayers of the PSSGO electrode.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.312-312
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• 2012

Magnesium oxide has become focus for research activities due to its use in magnetic tunnel junctions and for understanding of do ferromagnetism. Theoretical investigations on such type of system indicate that the presence of defects greater than a threshold value is responsible for the magnetic behaviour. It has also been shown experimentally that by decreasing the film thickness and size of nanoparticles, enhancement/increase in magnetization can be achieved. Apart from the change in dimension, swift heavy ions (SHI) are well known for creating defects and modifying the properties of the materials. In the present work, we have studied the irradiation induced effects in magnesium oxide thin film deposited on quartz substrate via X-ray absorption spectroscopy (XAS). Magnesium oxide thin films of thickness 50nm were deposited on quartz substrate by using e-beam evaporation method. These films were irradiated by 200 MeV Ag15+ ion beam at fluence of $1{\times}10^{11}$, $5{\times}10^{11}$, $1{\times}10^{12}$, $3{\times}10^{12}$ and $5{\times}10^{12}ions/cm^2$ at Nuclear Science Centre, IUAC, New Delhi (India). The grain size was observed (as studied by AFM) to be decreased from 37 nm (pristine film) to 23 nm ($1{\times}10^{12}ions/cm^2$) and thereafter it increases upto a fluence of $5{\times}10^{12}ions/cm^2$. The electronic structure of the system has been investigated by X-ray absorption spectroscopy (XAS) measurements performed at the high energy spherical grating monochromator 20A1 XAS (HSGM) beamline in the National Synchrotron Radiation Research Center (NSRRC), Taiwan. Oxides of light elements like MgO/ZnO possess many unique physical properties with potentials for novel application in various fields. These irradiated thin films are also studied with different polarization (left and right circularly polarized) of incident x-ray beam at 05B3 EPU- Soft x-ray scattering beamline of NSRRC. The detailed analysis of observed results in the wake of existing theories is discussed.

• Journal of the Korean Magnetics Society
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• v.26 no.6
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• pp.185-189
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• 2016

By employing photoemission spectroscopy (PES) and soft X-ray absorption spectroscopy (XAS), the electronic structure of the candidate half-metallic antiferromagnet of $Mn_3Ga$ Heusler compound has been investigated. We have studied two ball-milled $Mn_3Ga$ powder samples, one after annealing and the other without annealing, respectively. Based on the Mn 2p XAS study, we have found that Mn ions are nearly divalent in $Mn_3Ga$ and that the Mn ions having the locally octahedral symmetry and those having the locally tetrahedral symmetry are both present in $Mn_3Ga$. We have found relatively good agreement between the measured valence-band PES spectrum of $Mn_3Ga$ and the calculated density of states, which is in agreement with the half-metallic electronic structure of $Mn_3Ga$.